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MMsINC code: MMs03924863

Type: Ionized
Formula: C₁₄H₂₀N₃O₃+

SMILES:

Oc1ccc(cc1)CC(NC(=O)C1[NH2+]CCC1)C(=O)N

InChI:

InChI=1/C14H19N3O3/c15-13(19)12(8-9-3-5-10(18)6-4-9)17-14(20)11-2-1-7-16-11/h3-6,11-12,16,18H,1-2,7-8H2,(H2,15,19)(H,17,20)/p+1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1662 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -1.80402	SlogP: -1.36943	Reactive groups: 0

Topological Properties
Globularity: 0.158011	Sterimol/B1: 2.64257	Sterimol/B2: 4.72977	Sterimol/B3: 5.37802
Sterimol/B4: 7.12086	Sterimol/L: 11.7697

Surface and Volume Properties
Accessible surface: 510.184	Positive charged surface: 367.516	Negative charged surface: 142.668	Volume: 269.75
Hydrophobic surface: 301.274	Hydrophilic surface: 208.91

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03924862
SIAL-ZINC04762815